1-tert-butyl-4-chloro-3-fluoropyrazole

C7H10ClFN2 — CID 146378812

IUPAC1-tert-butyl-4-chloro-3-fluoropyrazole
SMILESCC(C)(C)n1cc(Cl)c(F)n1
InChIInChI=1S/C7H10ClFN2/c1-7(2,3)11-4-5(8)6(9)10-11/h4H,1-3H3
InChIKeyVMCOLABYPXVFJR-UHFFFAOYSA-N
MW176.62 g/mol
LogP2.43
Rot. Bonds

About 1-tert-butyl-4-chloro-3-fluoropyrazole

1-tert-butyl-4-chloro-3-fluoropyrazole (PubChem CID 146378812) has the molecular formula C7H10ClFN2 and a molecular weight of 176.62 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-3-fluoropyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-3-fluoropyrazole
PubChem CID146378812
Molecular FormulaC7H10ClFN2
Molecular Weight176.62 g/mol
Exact Mass176.05
IUPAC Name1-tert-butyl-4-chloro-3-fluoropyrazole
SMILESCC(C)(C)n1cc(Cl)c(F)n1
InChIInChI=1S/C7H10ClFN2/c1-7(2,3)11-4-5(8)6(9)10-11/h4H,1-3H3
InChIKeyVMCOLABYPXVFJR-UHFFFAOYSA-N
XLogP2.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.62
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
CID 146378951
1-tert-butyl-3-(difluoromethyl)-4-fluoropyrazole
CID 148688487
1-tert-butyl-3-chloro-4-propan-2-ylpyrazole
CID 126758588
2-tert-butyl-7-chloroindazol-5-amine
CID 90309139
1-tert-butyl-3-chloro-4-nitropyrazole
CID 153096400
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
1-tert-butyl-5-chloro-3-naphthalen-1-ylpyridazin-4-one
CID 14572837
1-tert-butyl-3-(3,5-difluorophenyl)pyrazol-4-amine
CID 83222745
[1-tert-butyl-3-(3,4-dichlorophenyl)pyrazol-4-yl]methanamine
CID 39095770
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
1-tert-butyl-3-methyl-4-propan-2-ylpyrazole
CID 126758593
[(1-tert-butyl-4-phenylpyrazol-3-yl)-fluoro-phosphanylmethyl]phosphane
CID 170149774

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-3-fluoropyrazole?
The IUPAC name of 1-tert-butyl-4-chloro-3-fluoropyrazole (CID 146378812) is 1-tert-butyl-4-chloro-3-fluoropyrazole.
What is the SMILES notation for 1-tert-butyl-4-chloro-3-fluoropyrazole?
The canonical SMILES for 1-tert-butyl-4-chloro-3-fluoropyrazole is CC(C)(C)n1cc(Cl)c(F)n1.
What is the InChIKey of 1-tert-butyl-4-chloro-3-fluoropyrazole?
The InChIKey is VMCOLABYPXVFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClFN2/c1-7(2,3)11-4-5(8)6(9)10-11/h4H,1-3H3.
What are the key properties of 1-tert-butyl-4-chloro-3-fluoropyrazole?
1-tert-butyl-4-chloro-3-fluoropyrazole has a molecular weight of 176.62 g/mol, XLogP of 2.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-3-fluoropyrazole is sourced from PubChem (CID 146378812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).